5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid

C12H16O2S — CID 117221381

IUPAC5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
SMILESCc1ccc(CSC(C)C)c(C(=O)O)c1
InChIInChI=1S/C12H16O2S/c1-8(2)15-7-10-5-4-9(3)6-11(10)12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyOMACZRQGYXORNF-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.33
Rot. Bonds4

About 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid

5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 117221381) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
PubChem CID117221381
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
SMILESCc1ccc(CSC(C)C)c(C(=O)O)c1
InChIInChI=1S/C12H16O2S/c1-8(2)15-7-10-5-4-9(3)6-11(10)12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyOMACZRQGYXORNF-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
CID 159437624
2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117222092
2-ethyl-4-methylbenzoic acid
CID 19886963
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid (CID 117221381) is 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid is Cc1ccc(CSC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is OMACZRQGYXORNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8(2)15-7-10-5-4-9(3)6-11(10)12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid?
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 224.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 117221381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).